N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide

C37H47N6O+ — CID 135563607

About N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide

N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide (PubChem CID 135563607) has the molecular formula C37H47N6O+ and a molecular weight of 591.82 g/mol. Its IUPAC name is N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide
• PubChem CID: 135563607
• Molecular Formula: C37H47N6O+
• Molecular Weight: 591.82 g/mol
• Exact Mass: 591.38
• IUPAC Name: N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide
• SMILES: C[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCN=[N+]=[N-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C37H46N6O/c1-36(2)29-19-13-15-21-31(29)42(5)33(36)23-10-7-6-8-11-24-34-37(3,4)30-20-14-16-22-32(30)43(34)28-17-9-12-25-35(44)39-26-18-27-40-41-38/h6-8,10-11,13-16,19-24H,9,12,17-18,25-28H2,1-5H3/p+1
• InChIKey: FZFBQHZYUUQWGP-UHFFFAOYSA-O
• XLogP: 8.42
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.82
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide?

The IUPAC name of N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide (CID 135563607) is N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide.

What is the SMILES notation for N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide?

The canonical SMILES for N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide is C[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCN=[N+]=[N-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide?

The InChIKey is FZFBQHZYUUQWGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H46N6O/c1-36(2)29-19-13-15-21-31(29)42(5)33(36)23-10-7-6-8-11-24-34-37(3,4)30-20-14-16-22-32(30)43(34)28-17-9-12-25-35(44)39-26-18-27-40-41-38/h6-8,10-11,13-16,19-24H,9,12,17-18,25-28H2,1-5H3/p+1.

What are the key properties of N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide?

N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide has a molecular weight of 591.82 g/mol, XLogP of 8.42, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide is sourced from PubChem (CID 135563607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).